2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid

C30H38F2O4S — CID 118688944

IUPAC2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)cc(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F
InChIInChI=1S/C30H38F2O4S/c31-27-18-24(19-28(32)30(27)37(33,34)35)36-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)
InChIKeyMVYQLUBFVLSCJQ-UHFFFAOYSA-N
MW532.69 g/mol
LogP9.15
Rot. Bonds6

About 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid

2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid (PubChem CID 118688944) has the molecular formula C30H38F2O4S and a molecular weight of 532.69 g/mol. Its IUPAC name is 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid
PubChem CID118688944
Molecular FormulaC30H38F2O4S
Molecular Weight532.69 g/mol
Exact Mass532.25
IUPAC Name2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)cc(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F
InChIInChI=1S/C30H38F2O4S/c31-27-18-24(19-28(32)30(27)37(33,34)35)36-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35)
InChIKeyMVYQLUBFVLSCJQ-UHFFFAOYSA-N
XLogP9.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid?
The IUPAC name of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid (CID 118688944) is 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid?
The canonical SMILES for 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid is O=S(=O)(O)c1c(F)cc(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F.
What is the InChIKey of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid?
The InChIKey is MVYQLUBFVLSCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O4S/c31-27-18-24(19-28(32)30(27)37(33,34)35)36-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,33,34,35).
What are the key properties of 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid?
2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid has a molecular weight of 532.69 g/mol, XLogP of 9.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 118688944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).